3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid

C18H16Cl2O4 — CID 20984005

IUPAC3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C18H16Cl2O4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVLIFWLCOUDXGEF-UHFFFAOYSA-N
MW367.23 g/mol
LogP5.07
Rot. Bonds7

About 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid (PubChem CID 20984005) has the molecular formula C18H16Cl2O4 and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
PubChem CID20984005
Molecular FormulaC18H16Cl2O4
Molecular Weight367.23 g/mol
Exact Mass366.04
IUPAC Name3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C18H16Cl2O4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyVLIFWLCOUDXGEF-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydroxylamine
CID 20985091
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851346
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid (CID 20984005) is 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is VLIFWLCOUDXGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O4/c1-2-23-16-10-12(7-8-17(21)22)9-15(20)18(16)24-11-13-5-3-4-6-14(13)19/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 367.23 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).